Metabolite m-Hydroxymethoxy ketobemidone
- Name
- m-Hydroxymethoxy ketobemidone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 277.3587
Monoisotopic: 277.167793607 - Chemical Formula
- C16H23NO3
- InChI Key
- YMCUUJLOWHXMHJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H23NO3/c1-4-15(19)16(7-9-17(2)10-8-16)12-5-6-14(20-3)13(18)11-12/h5-6,11,18H,4,7-10H2,1-3H3
- IUPAC Name
- 1-[4-(3-hydroxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
- SMILES
- CCC(=O)C1(CCN(C)CC1)C1=CC(O)=C(OC)C=C1
- Reactions
- Ketobemidone Dihydroxy ketobemidone
- Dihydroxy ketobemidone p-Hydroxymethoxy ketobemidone
- Dihydroxy ketobemidone m-Hydroxymethoxy ketobemidone
- Ketobemidone Dihydroxy ketobemidone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.35362 predictedDeepCCS 1.0 (2019) [M+H]+ 172.71162 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.80478 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.8 mg/mL ALOGPS logP 1.45 ALOGPS logP 2.42 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 9.87 Chemaxon pKa (Strongest Basic) 8.04 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.77 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 79.59 m3·mol-1 Chemaxon Polarizability 31.21 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon